bowman-lab / diffnetsLinks
Self-supervised neural nets to understand protein mutations
☆40Updated 2 weeks ago
Alternatives and similar repositories for diffnets
Users that are interested in diffnets are comparing it to the libraries listed below
Sorting:
- ☆69Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆79Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Structure-informed machine learning for kinase modeling☆59Updated this week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- ☆89Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- Statistical models for biomolecular dynamics☆40Updated 7 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated 3 weeks ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- ☆47Updated last month
- Kinase-focused fragment library☆67Updated last month
- FreeSASA Python Module☆58Updated 4 months ago
- Force Fields☆66Updated 10 months ago
- Material from papers from KULL centre☆71Updated last year
- The official repository of Uni-pKa☆89Updated 8 months ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- Python for chemoinformatics☆52Updated 6 years ago
- Trusted force field files for gromacs☆65Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆73Updated 2 months ago
- Calculation of interatomic interactions in molecular structures☆115Updated last year
- ☆47Updated 5 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated this week
- The public versio☆74Updated 2 years ago